ChemSpider 2D Image | 3,4',5-Tribromo-2',3',5',7',8',9'-hexahydro-4H,6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione | C18H12Br3N3O2

3,4',5-Tribromo-2',3',5',7',8',9'-hexahydro-4H,6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione

  • Molecular FormulaC18H12Br3N3O2
  • Average mass542.019 Da
  • Monoisotopic mass538.847961 Da
  • ChemSpider ID8705919

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4',5-Tribromo-2',3',5',7',8',9'-hexahydro-4H,6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,10'(6'H)-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione, 3,4',5-tribromo-2',3',5',7',8',9'-hexahydro- [ACD/Index Name]
14-bromo-discorhabdin C
182928-53-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450115/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 762.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.9±32.9 °C
Index of Refraction: 1.890
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 21.88
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 13.80
ACD/KOC (pH 7.4): 94.43
Polar Surface Area: 74 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 79.7±7.0 dyne/cm
Molar Volume: 231.5±7.0 cm3

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